2-((1H-indol-1-il)(naftalen-1-il)metil)fenol Bileşiğinin Sentezi ve NLO Özelliklerinin Quantum Kimyasal Hesaplamalarla İncelenmesi

Yıl 2022, Cilt: 9 Sayı: 2, 184 - 195, 31.12.2022

Yeliz Ulaş

https://doi.org/10.48138/cjo.1205002

Cited By: 1

Öz

Bu çalışmada, 2-((1H-indol-1-il)(naftalen-1-il)metil)fenol bileşiği ilk kez sentezlenmiş olup, yapısal analizi 1H-NMR, 13C-NMR, FT-IR gibi spektroskopik yöntemlerle deneysel ve teorik olarak incelenmiştir. Bileşiğe ait birçok özellik; spektral veriler, bağ uzunluğu, bağ açısı, dihedral açıları, molekül yüzeyi, FMO analizi ve doğrusal olmayan optik (NLO) özellikleri de teorik olarak araştırılmıştır. Hesaplamalar; HF ve DFT/B3LYP metotları ile 6-311++G(d,p) temel seti kullanılarak gerçekleştirilmiştir. Elde edilen veriler ışığında, alkilaminofenollerin, medikal uygulamalar haricinde optoelektronik alanda da kullanılabileceği ön görülmüştür

Anahtar Kelimeler

Alkilaminofenol; NLO; DFT

Synthesis of 2-((1H-indol-1-yl)(naphthalen-1-yl)methyl)phenol Compound and Investigation of NLO Properties by Quantum Chemical Calculations

Öz

Bu çalışmada, 2-((1H-indol-1-il)(naftalen-1-il)metil)fenol bileşiği ilk kez sentezlenmiş olup, yapısal analizi 1H-NMR, 13C-NMR, FT-IR gibi spektroskopik yöntemlerle deneysel ve teorik olarak incelenmiştir. Bileşiğe ait birçok özellik; spektral veriler, bağ uzunluğu, bağ açısı, dihedral açıları, molekül yüzeyi, FMO analizi ve doğrusal olmayan optik (NLO) özellikleri de teorik olarak araştırılmıştır. Hesaplamalar; HF ve DFT/B3LYP metotları ile 6-311++G(d,p) temel seti kullanılarak gerçekleştirilmiştir. Elde edilen veriler ışığında, alkilaminofenollerin, medikal uygulamalar haricinde optoelektronik alanda da kullanılabileceği ön görülmüştür.

Anahtar Kelimeler

Alkylaminophenol, NLO, DFT, Alkilaminofenol; NLO; DFT

Kaynakça

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